CID 471388

(2s)-1-(3-{(2s)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H33N5O7
SMILES
C1C[C@H](N(C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)N
InChI
InChI=1S/C27H33N5O7/c28-22(33)15-20(31-27(38)39-16-18-10-5-2-6-11-18)25(36)30-19(14-17-8-3-1-4-9-17)23(34)26(37)32-13-7-12-21(32)24(29)35/h1-6,8-11,19-21,23,34H,7,12-16H2,(H2,28,33)(H2,29,35)(H,30,36)(H,31,38)/t19-,20-,21-,23-/m0/s1
InChIKey
DWFITCCRSARTCO-FKEBYFGASA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.238 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24528 222.4
[M+Na]+ 562.22722 216.7
[M-H]- 538.23072 226.7
[M+NH4]+ 557.27182 223.1
[M+K]+ 578.20116 217.5
[M+H-H2O]+ 522.23526 211.8
[M+HCOO]- 584.23620 236.1
[M+CH3COO]- 598.25185 255.1
[M+Na-2H]- 560.21267 214.5
[M]+ 539.23745 217.0
[M]- 539.23855 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.